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	hartrees
Energy at 0K	-307.623530
Energy at 298.15K	-307.634844
Nuclear repulsion energy	265.604902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3032	35.05
2	A'	3115	2999	31.68
3	A'	3099	2984	32.71
4	A'	3049	2936	23.97
5	A'	2973	2862	126.34
6	A'	2922	2813	89.50
7	A'	1521	1464	6.35
8	A'	1506	1450	0.81
9	A'	1474	1419	7.37
10	A'	1419	1366	16.63
11	A'	1333	1283	6.64
12	A'	1218	1173	92.78
13	A'	1191	1146	95.71
14	A'	1121	1079	19.48
15	A'	1016	978	42.25
16	A'	926	891	12.94
17	A'	854	822	11.83
18	A'	655	630	4.87
19	A'	491	473	0.58
20	A'	436	419	10.43
21	A'	270	260	1.78
22	A"	3112	2996	49.81
23	A"	2965	2855	22.87
24	A"	1505	1449	7.96
25	A"	1454	1399	11.56
26	A"	1394	1342	1.09
27	A"	1375	1324	0.02
28	A"	1347	1297	1.56
29	A"	1267	1220	31.87
30	A"	1242	1196	0.00
31	A"	1082	1042	52.82
32	A"	1037	999	82.43
33	A"	927	892	25.46
34	A"	903	869	0.01
35	A"	464	447	6.65
36	A"	265	255	1.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.616	-1.202	0.000
O2	0.016	-0.762	1.169
O3	0.016	-0.762	-1.169
C4	0.016	0.656	1.237
C5	0.016	0.656	-1.237
C6	0.681	1.247	0.000
H7	-0.567	-2.290	0.000
H8	-1.670	-0.861	0.000
H9	0.543	0.921	2.156
H10	-1.022	1.019	1.322
H11	0.543	0.921	-2.156
H12	-1.022	1.019	-1.322
H13	1.743	0.982	0.000
H14	0.601	2.340	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3996	1.3996	2.3197	2.3197	2.7706	1.0891	1.1074	3.2399	2.6162	3.2399	2.6162	3.2146	3.7445
O2	1.3996		2.3370	1.4196	2.7924	2.4170	2.0097	2.0541	2.0210	2.0677	3.7631	3.2333	2.7181	3.3656
O3	1.3996	2.3370		2.7924	1.4196	2.4170	2.0097	2.0541	3.7631	3.2333	2.0210	2.0677	2.7181	3.3656
C4	2.3197	1.4196	2.7924		2.4742	1.5235	3.2475	2.5838	1.0917	1.1034	3.4438	2.7855	2.1490	2.1696
C5	2.3197	2.7924	1.4196	2.4742		1.5235	3.2475	2.5838	3.4438	2.7855	1.0917	1.1034	2.1490	2.1696
C6	2.7706	2.4170	2.4170	1.5235	1.5235		3.7498	3.1575	2.1846	2.1678	2.1846	2.1678	1.0946	1.0959
H7	1.0891	2.0097	2.0097	3.2475	3.2475	3.7498		1.8048	4.0233	3.5922	4.0233	3.5922	4.0047	4.7742
H8	1.1074	2.0541	2.0541	2.5838	2.5838	3.1575	1.8048		3.5667	2.3883	3.5667	2.3883	3.8789	3.9247
H9	3.2399	2.0210	3.7631	1.0917	3.4438	2.1846	4.0233	3.5667		1.7762	4.3116	3.8149	2.4680	2.5813
H10	2.6162	2.0677	3.2333	1.1034	2.7855	2.1678	3.5922	2.3883	1.7762		3.8149	2.6438	3.0650	2.4748
H11	3.2399	3.7631	2.0210	3.4438	1.0917	2.1846	4.0233	3.5667	4.3116	3.8149		1.7762	2.4680	2.5813
H12	2.6162	3.2333	2.0677	2.7855	1.1034	2.1678	3.5922	2.3883	3.8149	2.6438	1.7762		3.0650	2.4748
H13	3.2146	2.7181	2.7181	2.1490	2.1490	1.0946	4.0047	3.8789	2.4680	3.0650	2.4680	3.0650		1.7741
H14	3.7445	3.3656	3.3656	2.1696	2.1696	1.0959	4.7742	3.9247	2.5813	2.4748	2.5813	2.4748	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.731	C1	O3	C5	110.731
O2	C1	O3	113.211	O2	C1	H7	107.048
O2	C1	H8	109.489	O2	C4	C6	110.365
O2	C4	H9	106.446	O2	C4	H10	109.436
O3	C1	H7	107.048	O3	C1	H8	109.489
O3	C5	C6	110.365	O3	C5	H11	106.446
O3	C5	H12	109.436	C4	C6	C5	108.587
C4	C6	H13	109.240	C4	C6	H14	110.786
C5	C6	H13	109.240	C5	C6	H14	110.786
C6	C4	H9	112.253	C6	C4	H10	110.196
C6	C5	H11	112.253	C6	C5	H12	110.196
H7	C1	H8	110.504	H9	C4	H10	108.030
H11	C5	H12	108.030	H13	C6	H14	108.175

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)

using model chemistry: B3PW91/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.077
2	O	-0.325
3	O	-0.325
4	C	-0.276
5	C	-0.276
6	C	-0.432
7	H	0.223
8	H	0.183
9	H	0.228
10	H	0.199
11	H	0.228
12	H	0.199
13	H	0.233
14	H	0.218

	x	y	z	Total
	-0.683	1.914	0.000	2.032
CHELPG
AIM
ESP

	x	y	z
x	6.884	0.466	0.000
y	0.466	7.727	0.000
z	0.000	0.000	7.275

<r²>	138.742
(<r²>)^1/2	11.779

All results from a given calculation for C4H8O2 (1,3-Dioxane)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)